N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine

C23H25F2N7O2S — CID 135156897

About N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine

N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine (PubChem CID 135156897) has the molecular formula C23H25F2N7O2S and a molecular weight of 501.56 g/mol. Its IUPAC name is N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine
• PubChem CID: 135156897
• Molecular Formula: C23H25F2N7O2S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.18
• IUPAC Name: N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine
• SMILES: COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)cc2sc(NC3CCCC(F)(F)C3)nc12
• InChI: InChI=1S/C23H25F2N7O2S/c1-32-12-16(11-27-32)29-21-26-7-5-15(28-21)13-34-17-8-18(33-2)20-19(9-17)35-22(31-20)30-14-4-3-6-23(24,25)10-14/h5,7-9,11-12,14H,3-4,6,10,13H2,1-2H3,(H,30,31)(H,26,28,29)
• InChIKey: DBNKGSYLBWYNMD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 99.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine?

The IUPAC name of N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine (CID 135156897) is N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine is COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)cc2sc(NC3CCCC(F)(F)C3)nc12.

What is the InChIKey of N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine?

The InChIKey is DBNKGSYLBWYNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O2S/c1-32-12-16(11-27-32)29-21-26-7-5-15(28-21)13-34-17-8-18(33-2)20-19(9-17)35-22(31-20)30-14-4-3-6-23(24,25)10-14/h5,7-9,11-12,14H,3-4,6,10,13H2,1-2H3,(H,30,31)(H,26,28,29).

What are the key properties of N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine?

N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine has a molecular weight of 501.56 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-difluorocyclohexyl)-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 135156897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).